2,4,6-三硝基苯甲酸
TL;DR: 2,4,6-三硝基苯甲酸 (CAS 129-66-8) is a chemical compound with molecular formula C7H3N3O8 and molecular weight 256.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,4,6-三硝基苯甲酸
2,4,6-trinitrobenzoic acid
Also Known As: 2,4,6-TRINITROBENZOIC ACID, Trinitrobenzoic acid, s-Trinitrobenzoic acid, Sym-trinitrobenzoic acid, sTrinitrobenzoic acid
| Molecular Formula | C7H3N3O8 |
|---|---|
| Molecular Weight | 256.99 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 175.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 1 |
| Exact Mass | 256.992 |
| Heavy Atoms | 18 |
| Complexity | 369.0 |
| Melting Point | 228.7 °C (decomposes) |
| Solubility | Soluble in acetone, methanol; slightly soluble in benzene; at 25 °C: 26.6% in alcohol, 14.7% in ether |
| Vapor Pressure | 0.00000001 [mmHg] |
Chemical Identifiers
| CAS Number | 129-66-8 |
|---|---|
| SMILES | C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | KAQBNBSMMVTKRN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,4,6-三硝基苯甲酸 (CAS 129-66-8), with molecular formula C7H3N3O8 and molecular weight 256.99 g/mol. IUPAC: 2,4,6-trinitrobenzoic acid.
Chemical Property Profile of 2,4,6-三硝基苯甲酸
Property Insights of 2,4,6-三硝基苯甲酸
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,4,6-三硝基苯甲酸. The TPSA of 175.0 Ų indicates high polarity, suggesting 2,4,6-三硝基苯甲酸 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,4,6-三硝基苯甲酸 has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2,4,6-三硝基苯甲酸?
The CAS number of 2,4,6-三硝基苯甲酸 is 129-66-8.
What is the molecular formula of 2,4,6-三硝基苯甲酸?
The molecular formula of 2,4,6-三硝基苯甲酸 is C7H3N3O8.
What is the molecular weight of 2,4,6-三硝基苯甲酸?
The molecular weight of 2,4,6-三硝基苯甲酸 is 256.99 g/mol.
Where can I buy 2,4,6-三硝基苯甲酸?
You can request a quote for 2,4,6-三硝基苯甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4,6-三硝基苯甲酸?
Yes, KEHONG BIO provides custom synthesis services for 2,4,6-三硝基苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.